LAMMPS (20 Nov 2019)

WARNING-WARNING-WARNING-WARNING-WARNING
This LAMMPS executable was compiled using C++98 compatibility.
Please report the compiler info below at https://github.com/lammps/lammps/issues/1659
GNU C++ 4.8.5
WARNING-WARNING-WARNING-WARNING-WARNING

Reading data file ...
  orthogonal box = (1.74267 1.74267 1.74267) to (18.2573 18.2573 18.2573)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  320 atoms
  reading velocities ...
  320 velocities
  scanning bonds ...
  8 = max bonds/atom
  scanning angles ...
  18 = max angles/atom
  scanning dihedrals ...
  22 = max dihedrals/atom
  scanning impropers ...
  26 = max impropers/atom
  reading bonds ...
  320 bonds
  reading angles ...
  480 angles
  reading dihedrals ...
  640 dihedrals
  reading impropers ...
  160 impropers
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:   0          0          0         
  special bond factors coul: 0          0          0         
  3 = max # of 1-2 neighbors
  6 = max # of 1-3 neighbors
  12 = max # of 1-4 neighbors
  39 = max # of special neighbors
  special bonds CPU = 0.000751222 secs
  read_data CPU = 0.0268223 secs
Read molecule mol1:
  32 atoms with max type 4
  32 bonds with max type 6
  48 angles with max type 8
  64 dihedrals with max type 9
  16 impropers with max type 4
Read molecule mol2:
  32 atoms with max type 6
  33 bonds with max type 10
  54 angles with max type 16
  79 dihedrals with max type 19
  22 impropers with max type 7
Read molecule mol3:
  46 atoms with max type 6
  47 bonds with max type 10
  75 angles with max type 16
  105 dihedrals with max type 19
  29 impropers with max type 7
Read molecule mol4:
  46 atoms with max type 6
  48 bonds with max type 13
  81 angles with max type 22
  121 dihedrals with max type 36
  35 impropers with max type 9
Read molecule mol5:
  50 atoms with max type 6
  51 bonds with max type 10
  84 angles with max type 16
  118 dihedrals with max type 19
  36 impropers with max type 7
Read molecule mol6:
  50 atoms with max type 6
  52 bonds with max type 10
  90 angles with max type 16
  135 dihedrals with max type 19
  42 impropers with max type 5
dynamic group bond_react_MASTER_group defined
dynamic group statted_grp_REACT defined
PPPM initialization ...
WARNING: System is not charge neutral, net charge = -0.004 (../kspace.cpp:304)
  using 12-bit tables for long-range coulomb (../kspace.cpp:323)
  G vector (1/distance) = 0.255611
  grid = 6 6 6
  stencil order = 5
  estimated absolute RMS force accuracy = 0.00974692
  estimated relative force accuracy = 2.93525e-05
  using double precision FFTs
  3d grid and FFT values/proc = 704 72
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10.5
  ghost atom cutoff = 10.5
  binsize = 5.25, bins = 4 4 4
  2 neighbor lists, perpetual/occasional/extra = 1 1 0
  (1) pair lj/class2/coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d/newton
      bin: standard
  (2) fix bond/react, occasional, copy from (1)
      attributes: half, newton on
      pair build: copy
      stencil: none
      bin: none
Setting up Verlet run ...
  Unit style    : real
  Current step  : 0
  Time step     : 1
Per MPI rank memory allocation (min/avg/max) = 30.66 | 30.68 | 30.69 Mbytes
Step Temp Press Density f_rxn1[1] f_rxn1[2] f_rxn1[3] 
       0    320.13638    -376.0844   0.76796752            0            0            0 
     100    522.71544    6623.0579   0.76796752            8            0            0 
     200    500.86716   -9439.5519   0.76796752            8            3            2 
     300    594.60588    6714.1323   0.76796752            8            3            3 
     400    598.68768    683.70457   0.76796752            8            3            3 
     500     563.1011    3576.6857   0.76796752            8            3            4 
     600    510.29713   -196148.37   0.76796752            8            3            5 
     700    494.14346   -118517.45   0.76796752            8            3            6 
     800    565.62849    7678.1235   0.76796752            8            3            6 
     900    515.74468    554.84571   0.76796752            8            3            6 
    1000    500.64636    450.15932   0.76796752            8            3            6 
    1100    463.34973    6023.8346   0.76796752            8            3            6 
    1200    529.88483     2748.185   0.76796752            8            3            6 
    1300    546.84049    1353.4891   0.76796752            8            3            6 
    1400    552.27356    1446.5807   0.76796752            8            3            6 
    1500    557.70874   -2745.1523   0.76796752            8            3            6 
    1600     572.0005    629.36722   0.76796752            8            3            6 
    1700    503.96569    5937.0231   0.76796752            8            3            6 
    1800    491.34262   -1175.8104   0.76796752            8            3            6 
    1900    538.24798   -81.197397   0.76796752            8            3            6 
    2000    523.89324    2857.2466   0.76796752            8            3            6 
    2100     515.1424    2288.2405   0.76796752            8            3            6 
    2200    546.80854    3807.1038   0.76796752            8            3            6 
    2300    500.31231   -135.33933   0.76796752            8            4            6 
    2400    497.16354     5516.857   0.76796752            8            4            6 
    2500    545.34187    3485.5645   0.76796752            8            4            6 
    2600    522.70122    3114.1284   0.76796752            8            4            6 
    2700    531.76604    6633.5518   0.76796752            8            4            6 
    2800    521.97643   -279.83682   0.76796752            8            4            6 
    2900    497.29575    7052.9409   0.76796752            8            4            6 
    3000     524.5942    2284.8918   0.76796752            8            4            6 
    3100    567.61329   -3667.4557   0.76796752            8            4            6 
    3200    506.82452   -2934.4936   0.76796752            8            4            6 
    3300     510.8521    313.36263   0.76796752            8            4            6 
    3400    516.70206    3671.1899   0.76796752            8            4            6 
    3500    535.12788    2645.2564   0.76796752            8            4            6 
    3600    580.14214    2604.3079   0.76796752            8            4            6 
    3700    529.77869    2684.0812   0.76796752            8            4            6 
    3800    502.93191    2838.6698   0.76796752            8            4            6 
    3900    585.91492    5308.0828   0.76796752            8            4            6 
    4000    548.89917    5262.5775   0.76796752            8            4            6 
    4100     550.7662   -1066.6807   0.76796752            8            4            6 
    4200    519.19198    2777.5276   0.76796752            8            4            6 
    4300    521.46332   -3429.7171   0.76796752            8            4            6 
    4400    532.64173    2301.3135   0.76796752            8            4            6 
    4500    528.96107    1369.0991   0.76796752            8            4            6 
    4600    564.66443    9687.2531   0.76796752            8            4            6 
    4700    558.49446    2322.6085   0.76796752            8            4            6 
    4800    497.78614   -442.45053   0.76796752            8            4            6 
    4900    511.09435   -10251.159   0.76796752            8            4            6 
    5000     525.6642   -1202.0584   0.76796752            8            4            6 
    5100    521.76974    1821.7811   0.76796752            8            4            6 
    5200     555.9859    7256.9632   0.76796752            8            4            6 
    5300    551.51971   -122893.16   0.76796752            8            4            7 
    5400    524.34705    2905.1033   0.76796752            8            4            7 
    5500    567.09396    2896.4824   0.76796752            8            4            7 
    5600    487.57746    1417.1715   0.76796752            8            4            7 
    5700    547.37304    3900.8734   0.76796752            8            4            7 
    5800    536.17647   -4048.7522   0.76796752            8            4            7 
    5900    536.85051    4497.9847   0.76796752            8            4            7 
    6000    548.58212   -4880.4979   0.76796752            8            4            7 
    6100    500.94692    6004.2105   0.76796752            8            4            7 
    6200    486.82494     402.5875   0.76796752            8            4            7 
    6300    478.09381     6600.767   0.76796752            8            4            7 
    6400    559.90398    2868.0805   0.76796752            8            4            7 
    6500    526.01866   -3398.4788   0.76796752            8            4            7 
    6600    539.68471   -1202.0012   0.76796752            8            4            7 
    6700    507.51217   -378.71164   0.76796752            8            4            7 
    6800    526.15958   -4536.9888   0.76796752            8            4            7 
    6900    511.37134   -2522.3553   0.76796752            8            4            7 
    7000    538.86918   -2028.0323   0.76796752            8            4            7 
    7100    523.25566    2911.9962   0.76796752            8            4            7 
    7200    513.28464   -1000.4758   0.76796752            8            4            7 
    7300    510.19826    5181.7976   0.76796752            8            4            7 
    7400    493.46528   -1166.3996   0.76796752            8            4            7 
    7500    491.51305    5669.2213   0.76796752            8            4            7 
    7600    506.72032    -2840.301   0.76796752            8            4            7 
    7700     513.4319    2802.1719   0.76796752            8            4            7 
    7800     543.7658   -7477.3623   0.76796752            8            4            7 
    7900    527.35619   -3182.3155   0.76796752            8            4            7 
    8000    533.50993    613.16561   0.76796752            8            4            7 
    8100    512.44958   -5037.3414   0.76796752            8            4            7 
    8200    494.88981    1799.3513   0.76796752            8            4            7 
    8300    554.81474   -2436.0507   0.76796752            8            4            7 
    8400    523.22917    364.30593   0.76796752            8            4            7 
    8500    515.12395    525.24581   0.76796752            8            4            7 
    8600     511.6321   -1679.8669   0.76796752            8            4            7 
    8700     531.6327   -1168.1215   0.76796752            8            4            7 
    8800    548.14438   -5222.7573   0.76796752            8            4            7 
    8900    517.72579    2073.9695   0.76796752            8            4            7 
    9000    543.11894   -5307.0759   0.76796752            8            4            7 
    9100    521.13747   -5546.8552   0.76796752            8            4            7 
    9200    509.66142    -1584.019   0.76796752            8            4            7 
    9300    488.73821   -277.85847   0.76796752            8            4            7 
    9400    513.67282    989.60653   0.76796752            8            4            7 
    9500    509.98833   -1754.8786   0.76796752            8            4            7 
    9600    558.72497    5616.6969   0.76796752            8            4            7 
    9700    533.74988    811.48871   0.76796752            8            4            7 
    9800    510.94641   -3136.5876   0.76796752            8            4            7 
    9900    517.80127   -1962.0837   0.76796752            8            4            7 
   10000    477.50428   -3768.1653   0.76796752            8            4            7 
Loop time of 20.9963 on 4 procs for 10000 steps with 320 atoms

Performance: 41.150 ns/day, 0.583 hours/ns, 476.276 timesteps/s
100.0% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.4968     | 3.0329     | 3.3607     |  18.6 | 14.45
Bond    | 2.3164     | 2.8835     | 3.456      |  26.0 | 13.73
Kspace  | 1.3332     | 2.2082     | 3.285      |  48.0 | 10.52
Neigh   | 7.4831     | 7.4922     | 7.5012     |   0.3 | 35.68
Comm    | 1.2809     | 1.3121     | 1.3297     |   1.6 |  6.25
Output  | 0.0012138  | 0.0013506  | 0.0017552  |   0.6 |  0.01
Modify  | 4.0269     | 4.0301     | 4.0335     |   0.1 | 19.19
Other   |            | 0.03583    |            |       |  0.17

Nlocal:    80 ave 94 max 66 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost:    2243.75 ave 2260 max 2221 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Neighs:    13658.5 ave 17096 max 9421 min
Histogram: 1 0 0 0 0 1 1 0 0 1

Total # of neighbors = 54634
Ave neighs/atom = 170.731
Ave special neighs/atom = 11.3063
Neighbor list builds = 10000
Dangerous builds = 0
System init for write_data ...
PPPM initialization ...
  using 12-bit tables for long-range coulomb (../kspace.cpp:323)
  G vector (1/distance) = 0.255611
  grid = 6 6 6
  stencil order = 5
  estimated absolute RMS force accuracy = 0.00974692
  estimated relative force accuracy = 2.93525e-05
  using double precision FFTs
  3d grid and FFT values/proc = 704 72

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:21
